1-(1,4-dithiepan-6-yl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 376994
• 分子式: C22H32N2O3S2
• 平均质量: 436.63108
• 单一同位素质量: 436.18543489
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C2CSCCSC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1CSCCSC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H32N2O3S2/c1-26-19-4-5-20(22(25)24-8-2-3-9-24)21(14-19)27-18-6-10-23(11-7-18)17-15-28-12-13-29-16-17/h4-5,14,17-18H,2-3,6-13,15-16H2,1H3
• InChIKey: IWFVYIIURZOENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(1,4-dithiepan-6-yl)-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7049394
• LogD (pH = 7.4): 0.9908068
• Log P: 2.342109
• 摩尔折射率: 123.2077 cm^3
• 极化性: 47.60366 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.15
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4